Ki Summary

Reaction Details

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Target

Protein mono-ADP-ribosyltransferase PARP4

Ligand

BDBM50541697

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1985253 (CHEMBL4618659)

IC50

>10000±n/a nM

Citation

Waaler, J; Leenders, RGG; Sowa, ST; Alam Brinch, S; Lycke, M; Nieczypor, P; Aertssen, S; Murthy, S; Galera-Prat, A; Damen, E; Wegert, A; Nazar�, M; Lehti�, L; Krauss, S Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J Med Chem63:6834-6846 (2020) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Protein mono-ADP-ribosyltransferase PARP4

Name:

Protein mono-ADP-ribosyltransferase PARP4

Synonyms:

Type:

n/a

Mol. Mass.:

192563.23

Organism:

Homo sapiens (Human)

Description:

Q9UKK3

Residue:

1724

Sequence:

MVMGIFANCIFCLKVKYLPQQQKKKLQTDIKENGGKFSFSLNPQCTHIILDNADVLSQYQ
LNSIQKNHVHIANPDFIWKSIREKRLLDVKNYDPYKPLDITPPPDQKASSSEVKTEGLCP
DSATEEEDTVELTEFGMQNVEIPHLPQDFEVAKYNTLEKVGMEGGQEAVVVELQCSRDSR
DCPFLISSHFLLDDGMETRRQFAIKKTSEDASEYFENYIEELKKQGFLLREHFTPEATQL
ASEQLQALLLEEVMNSSTLSQEVSDLVEMIWAEALGHLEHMLLKPVNRISLNDVSKAEGI
LLLVKAALKNGETAEQLQKMMTEFYRLIPHKGTMPKEVNLGLLAKKADLCQLIRDMVNVC
ETNLSKPNPPSLAKYRALRCKIEHVEQNTEEFLRVRKEVLQNHHSKSPVDVLQIFRVGRV
NETTEFLSKLGNVRPLLHGSPVQNIVGILCRGLLLPKVVEDRGVQRTDVGNLGSGIYFSD
SLSTSIKYSHPGETDGTRLLLICDVALGKCMDLHEKDFSLTEAPPGYDSVHGVSQTASVT
TDFEDDEFVVYKTNQVKMKYIIKFSMPGDQIKDFHPSDHTELEEYRPEFSNFSKVEDYQL
PDAKTSSSTKAGLQDASGNLVPLEDVHIKGRIIDTVAQVIVFQTYTNKSHVPIEAKYIFP
LDDKAAVCGFEAFINGKHIVGEIKEKEEAQQEYLEAVTQGHGAYLMSQDAPDVFTVSVGN
LPPKAKVLIKITYITELSILGTVGVFFMPATVAPWQQDKALNENLQDTVEKICIKEIGTK
QSFSLTMSIEMPYVIEFIFSDTHELKQKRTDCKAVISTMEGSSLDSSGFSLHIGLSAAYL
PRMWVEKHPEKESEACMLVFQPDLDVDLPDLASESEVIICLDCSSSMEGVTFLQAKQIAL
HALSLVGEKQKVNIIQFGTGYKELFSYPKHITSNTMAAEFIMSATPTMGNTDFWKTLRYL
SLLYPARGSRNILLVSDGHLQDESLTLQLVKRSRPHTRLFACGIGSTANRHVLRILSQCG
AGVFEYFNAKSKHSWRKQIEDQMTRLCSPSCHSVSVKWQQLNPDVPEALQAPAQVPSLFL
NDRLLVYGFIPHCTQATLCALIQEKEFRTMVSTTELQKTTGTMIHKLAARALIRDYEDGI
LHENETSHEMKKQTLKSLIIKLSKENSLITQFTSFVAVEKRDENESPFPDIPKVSELIAK
EDVDFLPYMSWQGEPQEAVRNQSLLASSEWPELRLSKRKHRKIPFSKRKMELSQPEVSED
FEEDGLGVLPAFTSNLERGGVEKLLDLSWTESCKPTATEPLFKKVSPWETSTSSFFPILA
PAVGSYLPPTARAHSPASLSFASYRQVASFGSAAPPRQFDASQFSQGPVPGTCADWIPQS
ASCPTGPPQNPPSSPYCGIVFSGSSLSSAQSAPLQHPGGFTTRPSAGTFPELDSPQLHFS
LPTDPDPIRGFGSYHPSASSPFHFQPSAASLTANLRLPMASALPEALCSQSRTTPVDLCL
LEESVGSLEGSRCPVFAFQSSDTESDELSEVLQDSCFLQIKCDTKDDSILCFLEVKEEDE
IVCIQHWQDAVPWTELLSLQTEDGFWKLTPELGLILNLNTNGLHSFLKQKGIQSLGVKGR
ECLLDLIATMLVLQFIRTRLEKEGIVFKSLMKMDDASISRNIPWAFEAIKQASEWVRRTE
GQYPSICPRLELGNDWDSATKQLLGLQPISTVSPLHRVLHYSQG

BDBM50541697

n/a

Name

BDBM50541697

Synonyms:

CHEMBL4633637

Type

Small organic molecule

Emp. Form.

C25H23FN6O2

Mol. Mass.

458.4875

SMILES

CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|

Structure